2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite

C28H51N8O3P — CID 121247760

About 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite

2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite (PubChem CID 121247760) has the molecular formula C28H51N8O3P and a molecular weight of 578.74 g/mol. Its IUPAC name is 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite.

Molecular Properties

• Compound Name: 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite
• PubChem CID: 121247760
• Molecular Formula: C28H51N8O3P
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.38
• IUPAC Name: 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite
• SMILES: Nc1cc(N2CC3CC2CN3CCOP(O)O)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1
• InChI: InChI=1S/C28H51N8O3P/c29-26-16-27(36-20-24-15-25(36)19-35(24)13-14-39-40(37)38)34-28(33-26)32-18-22-9-7-21(8-10-22)17-30-11-4-12-31-23-5-2-1-3-6-23/h16,21-25,30-31,37-38H,1-15,17-20H2,(H3,29,32,33,34)
• InChIKey: PRTBQMUPPXJYDG-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 144.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite?

The IUPAC name of 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite (CID 121247760) is 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite.

What is the SMILES notation for 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite?

The canonical SMILES for 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite is Nc1cc(N2CC3CC2CN3CCOP(O)O)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.

What is the InChIKey of 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite?

The InChIKey is PRTBQMUPPXJYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N8O3P/c29-26-16-27(36-20-24-15-25(36)19-35(24)13-14-39-40(37)38)34-28(33-26)32-18-22-9-7-21(8-10-22)17-30-11-4-12-31-23-5-2-1-3-6-23/h16,21-25,30-31,37-38H,1-15,17-20H2,(H3,29,32,33,34).

What are the key properties of 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite?

2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite has a molecular weight of 578.74 g/mol, XLogP of 2.67, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl dihydrogen phosphite is sourced from PubChem (CID 121247760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).